NP-MRD: Showing NP-Card for Roburin D (NP0333055)

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Record Information

Version

1.0

Created at

2024-05-04 04:33:13 UTC

Updated at

2024-05-06 00:10:57 UTC

NP-MRD ID

NP0333055

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Roburin D

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01162307092D          

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M  END


  Mrv2104 01162307092D          

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M  END
> <DATABASE_ID>
NP0333055

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1[C@@H]2OC(=O)C3=C(C(O)=C(O)C(O)=C13)C1=C3C(=C(O)C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)O[C@@H]1COC(=O)C4=C([C@@H]5[C@@H]6OC(=O)C7=C(C(O)=C(O)C(O)=C57)C5=C7C(=C(O)C(O)=C5O)C5=C(O)C(O)=C(O)C=C5C(=O)O[C@@H]5COC(=O)C8=CC(O)=C(O)C(O)=C8C8=C(O)C(O)=C(O)C=C8C(=O)O[C@H]5[C@@H]6OC7=O)C(O)=C(O)C(O)=C4C4=C(O)C(O)=C(O)C=C4C(=O)O[C@H]1[C@@H]2OC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C82H50O51/c83-13-1-8-20(46(93)41(13)88)21-9(2-14(84)42(89)47(21)94)76(117)128-67-18(6-124-73(8)114)126-74(115)10-3-15(85)43(90)48(95)22(10)26-36-28(54(101)62(109)52(26)99)29-38-33(59(106)65(112)55(29)102)34(69(130-79(38)120)71(67)132-80(36)121)32-35-25(51(98)64(111)58(32)105)24-12(5-17(87)45(92)50(24)97)77(118)129-68-19(7-125-78(35)119)127-75(116)11-4-16(86)44(91)49(96)23(11)27-37-30(56(103)63(110)53(27)100)31-39-40(60(107)66(113)57(31)104)61(108)70(131-82(39)123)72(68)133-81(37)122/h1-5,18-19,34,61,67-72,83-113H,6-7H2/t18-,19-,34+,61-,67-,68-,69?,70+,71+,72?/m1/s1

> <INCHI_KEY>
QTCMAUFCWPWEDU-ZMKQBCLWSA-N

> <FORMULA>
C82H50O51

> <MOLECULAR_WEIGHT>
1851.251

> <EXACT_MASS>
1850.13189723

> <JCHEM_ACCEPTOR_COUNT>
41

> <JCHEM_ATOM_COUNT>
183

> <JCHEM_AVERAGE_POLARIZABILITY>
160.56275043184885

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
31

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,20R,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-15-[(1R,2R,20R,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1^{38,42}.0^{2,20}.0^{5,10}.0^{11,16}.0^{23,28}.0^{33,45}.0^{34,39}]hexatetraconta-5,7,9,11,13,15,23,25,27,29,31,33(45),34(39),35,37-pentadecaen-46-yl]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1^{38,42}.0^{2,20}.0^{5,10}.0^{11,16}.0^{23,28}.0^{33,45}.0^{34,39}]hexatetraconta-5,7,9,11,13,15,23,25,27,29,31,33(45),34(39),35,37-pentadecaene-4,17,22,40,44-pentone

> <JCHEM_LOGP>
4.496394287999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
18

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.3396914338186665

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.813765151502288

> <JCHEM_PKA_STRONGEST_BASIC>
-6.177204321276063

> <JCHEM_POLAR_SURFACE_AREA>
890.1300000000007

> <JCHEM_REFRACTIVITY>
422.6740999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,20R,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-15-[(1R,2R,20R,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1^{38,42}.0^{2,20}.0^{5,10}.0^{11,16}.0^{23,28}.0^{33,45}.0^{34,39}]hexatetraconta-5,7,9,11,13,15,23,25,27,29,31,33(45),34(39),35,37-pentadecaen-46-yl]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1^{38,42}.0^{2,20}.0^{5,10}.0^{11,16}.0^{23,28}.0^{33,45}.0^{34,39}]hexatetraconta-5,7,9,11,13,15,23,25,27,29,31,33(45),34(39),35,37-pentadecaene-4,17,22,40,44-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-JAN-23         0                                  
HETATM    1  O   UNK     0      -0.526 -18.905   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.594 -17.848   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.489 -16.557   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.083 -16.360   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.979 -17.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.342 -19.015   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.238 -20.267   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.315 -21.805   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.855 -21.802   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.622 -20.467   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.628 -23.134   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.168 -23.131   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.861 -24.470   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.633 -25.802   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.321 -24.473   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.548 -23.141   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.180 -23.849   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.281 -23.902   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.565 -22.757   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.751 -23.556   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.397 -25.055   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.138 -25.182   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.776 -23.780   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.006 -24.457   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.466 -24.424   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.332 -25.741   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.410 -27.091   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.388 -28.408   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.706 -27.610   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.345 -26.358   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.844 -26.004   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.287 -24.529   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.786 -24.176   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.842 -25.297   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.229 -22.701   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -7.728 -22.347   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.173 -21.580   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.617 -20.105   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.365 -21.358   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.231 -23.408   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.761 -27.223   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -6.289 -27.033   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.165 -28.643   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.096 -29.869   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.637 -28.836   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.041 -30.256   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -1.872 -25.709   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.747 -25.806   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       4.287 -25.839   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       1.949 -27.124   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.691 -28.473   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.893 -29.790   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       2.634 -31.140   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       0.353 -29.758   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -0.445 -31.075   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       4.230 -28.506   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -1.072 -21.303   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -2.619 -20.812   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -3.675 -21.933   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -4.679 -20.766   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -0.712 -19.805   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       0.400 -18.740   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       1.911 -18.446   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       2.055 -16.912   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       2.475 -25.361   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       5.771 -20.118   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       7.311 -20.129   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       6.408 -18.716   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       7.941 -18.566   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       5.512 -17.463   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       6.149 -16.061   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       3.792 -14.898   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       2.793 -13.767   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0       1.283 -13.883   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0       0.404 -12.618   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0       4.549 -13.393   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0       3.454 -12.198   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0       1.831 -12.089   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       0.173 -12.106   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -1.061 -13.222   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      -2.490 -12.506   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      -3.729 -13.420   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      -2.744 -10.965   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      -1.516 -10.027   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      -1.770  -8.508   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      -0.037 -10.519   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       1.123  -9.397   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0       0.138  -8.214   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0      -1.386  -7.994   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0       0.670  -6.769   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0      -0.315  -5.585   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0       2.188  -6.507   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0       2.720  -5.062   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0       3.173  -7.691   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0       2.641  -9.136   0.000  0.00  0.00           C+0
HETATM   96  O   UNK     0      -4.176 -10.397   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0       1.875 -10.550   0.000  0.00  0.00           O+0
HETATM   98  C   UNK     0       5.921 -12.549   0.000  0.00  0.00           C+0
HETATM   99  O   UNK     0       6.569 -13.946   0.000  0.00  0.00           O+0
HETATM  100  C   UNK     0       7.870 -14.771   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0       9.410 -14.762   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0       9.492 -16.299   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      10.866 -16.997   0.000  0.00  0.00           C+0
HETATM  104  O   UNK     0      10.948 -18.535   0.000  0.00  0.00           O+0
HETATM  105  C   UNK     0      12.156 -16.157   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      12.073 -14.619   0.000  0.00  0.00           C+0
HETATM  107  O   UNK     0      13.364 -13.778   0.000  0.00  0.00           O+0
HETATM  108  C   UNK     0      10.700 -13.921   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0      11.332 -12.517   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0      12.765 -13.080   0.000  0.00  0.00           C+0
HETATM  111  O   UNK     0      14.131 -13.791   0.000  0.00  0.00           O+0
HETATM  112  C   UNK     0      13.970 -12.121   0.000  0.00  0.00           C+0
HETATM  113  O   UNK     0      15.403 -12.685   0.000  0.00  0.00           O+0
HETATM  114  C   UNK     0      13.741 -10.598   0.000  0.00  0.00           C+0
HETATM  115  O   UNK     0      14.946  -9.639   0.000  0.00  0.00           O+0
HETATM  116  C   UNK     0      12.308 -10.034   0.000  0.00  0.00           C+0
HETATM  117  C   UNK     0      11.103 -10.994   0.000  0.00  0.00           C+0
HETATM  118  O   UNK     0      13.529 -16.854   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0       7.445 -16.251   0.000  0.00  0.00           O+0
HETATM  120  C   UNK     0       6.131 -11.024   0.000  0.00  0.00           C+0
HETATM  121  O   UNK     0       5.706  -9.478   0.000  0.00  0.00           O+0
HETATM  122  C   UNK     0       4.209  -9.065   0.000  0.00  0.00           C+0
HETATM  123  O   UNK     0       4.381  -7.534   0.000  0.00  0.00           O+0
HETATM  124  C   UNK     0       7.133  -9.854   0.000  0.00  0.00           C+0
HETATM  125  O   UNK     0       8.608  -9.411   0.000  0.00  0.00           O+0
HETATM  126  C   UNK     0      10.088  -9.836   0.000  0.00  0.00           C+0
HETATM  127  O   UNK     0      10.913  -8.535   0.000  0.00  0.00           O+0
HETATM  128  C   UNK     0       0.659 -15.237   0.000  0.00  0.00           C+0
HETATM  129  C   UNK     0      -0.887 -14.949   0.000  0.00  0.00           C+0
HETATM  130  C   UNK     0      -1.685 -16.335   0.000  0.00  0.00           C+0
HETATM  131  O   UNK     0      -3.225 -16.305   0.000  0.00  0.00           O+0
HETATM  132  C   UNK     0      -0.957 -17.724   0.000  0.00  0.00           C+0
HETATM  133  O   UNK     0      -1.806 -19.009   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3  132                                                  
CONECT    3    2    4  128                                                  
CONECT    4    3    5   72                                                  
CONECT    5    4    6   70                                                  
CONECT    6    5    7   63                                                  
CONECT    7    6    8   66                                                  
CONECT    8    7    9   16                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15    8   17                                                  
CONECT   17   16   18   65                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   57                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22                                                            
CONECT   24   20   25   48                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   47                                                  
CONECT   27   26   28   50                                                  
CONECT   28   27   29   54                                                  
CONECT   29   28   30   45                                                  
CONECT   30   29   22   31                                                  
CONECT   31   30   32   41                                                  
CONECT   32   31   33   40                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   32   59                                                  
CONECT   41   31   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   29   46                                                  
CONECT   46   45                                                            
CONECT   47   26                                                            
CONECT   48   24   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   27   51                                                  
CONECT   51   50   52   56                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   28   55                                                  
CONECT   55   54                                                            
CONECT   56   51                                                            
CONECT   57   19   58   61                                                  
CONECT   58   57   59                                                       
CONECT   59   58   40   60                                                  
CONECT   60   59                                                            
CONECT   61   57   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62    6   64                                                  
CONECT   64   63                                                            
CONECT   65   17                                                            
CONECT   66    7   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68    5   71                                                  
CONECT   71   70                                                            
CONECT   72    4   73   76                                                  
CONECT   73   72   74                                                       
CONECT   74   73   75  128                                                  
CONECT   75   74                                                            
CONECT   76   72   77   98                                                  
CONECT   77   76   78                                                       
CONECT   78   77   79   97                                                  
CONECT   79   78   80   86                                                  
CONECT   80   79   81  129                                                  
CONECT   81   80   82   83                                                  
CONECT   82   81                                                            
CONECT   83   81   84   96                                                  
CONECT   84   83   85   86                                                  
CONECT   85   84                                                            
CONECT   86   84   79   87                                                  
CONECT   87   86   88   95                                                  
CONECT   88   87   89   90                                                  
CONECT   89   88                                                            
CONECT   90   88   91   92                                                  
CONECT   91   90                                                            
CONECT   92   90   93   94                                                  
CONECT   93   92                                                            
CONECT   94   92   95                                                       
CONECT   95   94   87  122                                                  
CONECT   96   83                                                            
CONECT   97   78                                                            
CONECT   98   76   99  120                                                  
CONECT   99   98  100                                                       
CONECT  100   99  101  119                                                  
CONECT  101  100  102  108                                                  
CONECT  102  101  103                                                       
CONECT  103  102  104  105                                                  
CONECT  104  103                                                            
CONECT  105  103  106  118                                                  
CONECT  106  105  107  108                                                  
CONECT  107  106                                                            
CONECT  108  106  101  109                                                  
CONECT  109  108  110  117                                                  
CONECT  110  109  111  112                                                  
CONECT  111  110                                                            
CONECT  112  110  113  114                                                  
CONECT  113  112                                                            
CONECT  114  112  115  116                                                  
CONECT  115  114                                                            
CONECT  116  114  117                                                       
CONECT  117  116  109  126                                                  
CONECT  118  105                                                            
CONECT  119  100                                                            
CONECT  120   98  121  124                                                  
CONECT  121  120  122                                                       
CONECT  122  121   95  123                                                  
CONECT  123  122                                                            
CONECT  124  120  125                                                       
CONECT  125  124  126                                                       
CONECT  126  125  117  127                                                  
CONECT  127  126                                                            
CONECT  128    3   74  129                                                  
CONECT  129  128   80  130                                                  
CONECT  130  129  131  132                                                  
CONECT  131  130                                                            
CONECT  132  130    2  133                                                  
CONECT  133  132                                                            
MASTER        0    0    0    0    0    0    0    0  133    0  300    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₈₂H₅₀O₅₁

Average Mass

1851.2510 Da

Monoisotopic Mass

1850.13190 Da

IUPAC Name

(1R,2R,20R,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-15-[(1R,2R,20R,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1^{38,42}.0^{2,20}.0^{5,10}.0^{11,16}.0^{23,28}.0^{33,45}.0^{34,39}]hexatetraconta-5,7,9,11,13,15,23,25,27,29,31,33(45),34(39),35,37-pentadecaen-46-yl]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1^{38,42}.0^{2,20}.0^{5,10}.0^{11,16}.0^{23,28}.0^{33,45}.0^{34,39}]hexatetraconta-5,7,9,11,13,15,23,25,27,29,31,33(45),34(39),35,37-pentadecaene-4,17,22,40,44-pentone

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@@H]2OC(=O)C3=C(C(O)=C(O)C(O)=C13)C1=C3C(=C(O)C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)O[C@@H]1COC(=O)C4=C([C@@H]5[C@@H]6OC(=O)C7=C(C(O)=C(O)C(O)=C57)C5=C7C(=C(O)C(O)=C5O)C5=C(O)C(O)=C(O)C=C5C(=O)O[C@@H]5COC(=O)C8=CC(O)=C(O)C(O)=C8C8=C(O)C(O)=C(O)C=C8C(=O)O[C@H]5[C@@H]6OC7=O)C(O)=C(O)C(O)=C4C4=C(O)C(O)=C(O)C=C4C(=O)O[C@H]1[C@@H]2OC3=O

InChI Identifier

InChI=1S/C82H50O51/c83-13-1-8-20(46(93)41(13)88)21-9(2-14(84)42(89)47(21)94)76(117)128-67-18(6-124-73(8)114)126-74(115)10-3-15(85)43(90)48(95)22(10)26-36-28(54(101)62(109)52(26)99)29-38-33(59(106)65(112)55(29)102)34(69(130-79(38)120)71(67)132-80(36)121)32-35-25(51(98)64(111)58(32)105)24-12(5-17(87)45(92)50(24)97)77(118)129-68-19(7-125-78(35)119)127-75(116)11-4-16(86)44(91)49(96)23(11)27-37-30(56(103)63(110)53(27)100)31-39-40(60(107)66(113)57(31)104)61(108)70(131-82(39)123)72(68)133-81(37)122/h1-5,18-19,34,61,67-72,83-113H,6-7H2/t18-,19-,34+,61-,67-,68-,69?,70+,71+,72?/m1/s1

InChI Key

QTCMAUFCWPWEDU-ZMKQBCLWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	benjamin.metoyer@gmail.com	Polyphénols Biotech-ADERA, Unité de recherche Œnologie, UMR 1366 INRAE, ISVV, 33882 Villenave-d'Ornon, France	Benjamin Métoyer	2024-05-04	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	benjamin.metoyer@gmail.com	Polyphénols Biotech-ADERA, Unité de recherche Œnologie, UMR 1366 INRAE, ISVV, 33882 Villenave-d'Ornon, France	Benjamin Métoyer	2024-05-04	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	benjamin.metoyer@gmail.com	Polyphénols Biotech-ADERA, Unité de recherche Œnologie, UMR 1366 INRAE, ISVV, 33882 Villenave-d'Ornon, France	Benjamin Métoyer	2024-05-04	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	benjamin.metoyer@gmail.com	Polyphénols Biotech-ADERA, Unité de recherche Œnologie, UMR 1366 INRAE, ISVV, 33882 Villenave-d'Ornon, France	Benjamin Métoyer	2024-05-04	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	benjamin.metoyer@gmail.com	Polyphénols Biotech-ADERA, Unité de recherche Œnologie, UMR 1366 INRAE, ISVV, 33882 Villenave-d'Ornon, France	Benjamin Métoyer	2024-05-04	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	benjamin.metoyer@gmail.com	Polyphénols Biotech-ADERA, Unité de recherche Œnologie, UMR 1366 INRAE, ISVV, 33882 Villenave-d'Ornon, France	Benjamin Métoyer	2024-05-04	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600.27, CD₃OD, simulated)	benjamin.metoyer@gmail.com	Institut des sciences de la vigne et du vin	Métoyer	2024-05-04	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
sativa		Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.5	ChemAxon
pKa (Strongest Acidic)	6.81	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	41	ChemAxon
Hydrogen Donor Count	31	ChemAxon
Polar Surface Area	890.13 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	422.67 m³·mol⁻¹	ChemAxon
Polarizability	160.56 Å³	ChemAxon
Number of Rings	18	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Metoyer B, Renouf E, Jourdes M, Merillon JM, Teguo PW: Isolation of Hydrolyzable Tannins from Castanea sativa Using Centrifugal Partition Chromatography. J Nat Prod. 2024 Apr 26;87(4):652-663. doi: 10.1021/acs.jnatprod.3c00524. Epub 2024 Feb 15. [PubMed:38359463 ]

Showing NP-Card for Roburin D (NP0333055)

MOL for NP0333055 (Roburin D)

3D MOL for NP0333055 (Roburin D)

3D SDF for NP0333055 (Roburin D)

3D-SDF for NP0333055 (Roburin D)

PDB for NP0333055 (Roburin D)

3D PDB for NP0333055 (Roburin D)

SMILES for NP0333055 (Roburin D)

INCHI for NP0333055 (Roburin D)

Structure for NP0333055 (Roburin D)

3D Structure for NP0333055 (Roburin D)